Pyrrhotite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061127 Tokonami M, Nishiguchi K, Morimoto N American Mineralogist 57 (1972) 1066-1080 Crystal structure of a monoclinic pyrrhotite (Fe7S8) _database_code_amcsd 0000288 CELL PARAMETERS: 11.8980 6.8730 22.8120 90.000 90.390 90.000 SPACE GROUP: F2/d ATOM X Y Z OCCUPANCY ISO(B) Fe 0.38090 0.35000 -0.00630 1.000 0.940 Fe 0.38160 0.36600 0.12340 1.000 0.890 Fe 0.35870 0.39750 0.25010 1.000 0.750 Fe 0.37500 0.35280 0.37500 1.000 1.410 S 0.20610 0.36600 -0.06180 1.000 0.780 S 0.54180 0.38330 0.05980 1.000 0.610 S 0.20960 0.38580 0.18050 1.000 0.500 S 0.54280 0.36450 0.30870 1.000 0.650 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 6 +/- 20 MAX. ABS. INTENSITY / VOLUME**2: 20.64997303 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.37 17.08 5.7634 -1 1 1 15.40 4.54 5.7538 1 1 1 15.54 10.65 5.7029 0 0 4 16.76 1.00 5.2893 -2 0 2 16.86 15.99 5.2599 2 0 2 18.90 13.08 4.6943 -1 1 3 24.55 1.78 3.6268 -1 1 5 24.63 8.41 3.6148 1 1 5 26.21 1.03 3.3997 -3 1 1 26.26 3.39 3.3938 3 1 1 27.10 5.19 3.2904 0 2 2 27.76 6.49 3.2135 -2 0 6 27.94 2.48 3.1937 2 0 6 28.45 1.99 3.1374 -3 1 3 28.58 2.39 3.1235 3 1 3 30.03 79.70 2.9757 2 2 0 30.04 42.22 2.9744 4 0 0 31.25 2.12 2.8624 -1 1 7 31.34 4.65 2.8542 1 1 7 31.37 10.72 2.8514 0 0 8 32.54 2.55 2.7520 -3 1 5 32.73 2.22 2.7364 3 1 5 33.90 13.93 2.6447 -4 0 4 33.93 62.49 2.6418 -2 2 4 34.03 25.61 2.6345 2 2 4 34.09 32.73 2.6299 4 0 4 35.20 8.09 2.5494 0 2 6 37.95 4.54 2.3712 -3 1 7 38.18 2.65 2.3572 3 1 7 38.56 1.28 2.3348 -1 1 9 40.28 1.02 2.2392 -5 1 1 40.29 1.97 2.2385 1 3 1 40.94 5.96 2.2044 4 2 2 41.82 4.54 2.1601 -5 1 3 41.89 4.34 2.1565 1 3 3 42.54 1.27 2.1251 2 0 10 43.83 48.56 2.0654 -4 0 8 43.90 98.84 2.0623 -2 2 8 44.06 100.00 2.0553 2 2 8 44.15 50.66 2.0514 4 0 8 44.90 4.71 2.0187 -1 3 5 45.06 4.74 2.0118 5 1 5 45.90 2.37 1.9769 -3 3 1 46.31 1.30 1.9604 -1 1 11 46.54 3.09 1.9514 6 0 2 46.83 7.19 1.9401 -4 2 6 47.32 3.14 1.9211 -3 3 3 49.18 1.15 1.8525 -1 3 7 50.21 4.10 1.8170 3 3 5 51.86 4.26 1.7631 -6 0 6 53.32 35.95 1.7183 0 4 0 53.34 75.90 1.7175 6 2 0 54.21 2.41 1.6919 3 3 7 54.58 2.44 1.6815 1 1 13 56.33 1.12 1.6333 2 4 2 57.34 4.69 1.6067 -4 0 12 57.43 4.37 1.6045 -2 2 12 57.63 9.75 1.5995 2 2 12 57.73 2.10 1.5969 4 0 12 58.64 2.77 1.5742 -2 0 14 61.16 1.00 1.5152 -2 4 6 62.42 5.33 1.4878 4 4 0 62.45 2.68 1.4872 8 0 0 63.02 1.01 1.4751 -6 2 8 63.04 1.43 1.4746 -1 1 15 63.15 1.27 1.4722 1 1 15 63.18 1.05 1.4717 0 4 8 63.38 1.35 1.4674 6 2 8 64.66 2.88 1.4415 -8 0 4 64.69 3.82 1.4409 -4 4 4 64.81 5.99 1.4385 4 4 4 64.90 1.82 1.4367 8 0 4 65.47 18.03 1.4257 0 0 16 69.40 2.24 1.3542 8 2 2 69.99 1.04 1.3442 -1 5 3 71.30 1.93 1.3227 -4 2 14 71.32 7.59 1.3223 -8 0 8 71.41 13.96 1.3209 -4 4 8 71.64 14.69 1.3172 4 4 8 71.78 8.37 1.3150 8 0 8 72.23 1.05 1.3079 1 5 5 72.37 1.09 1.3058 7 3 5 73.43 1.12 1.2896 6 4 2 73.46 1.73 1.2891 -4 0 16 73.57 3.25 1.2875 -2 2 16 73.59 1.52 1.2872 -8 2 6 73.79 3.72 1.2841 2 2 16 73.91 1.96 1.2823 4 0 16 76.41 1.05 1.2464 9 1 5 77.58 1.71 1.2305 -6 4 6 82.13 2.39 1.1736 -4 4 12 82.46 1.72 1.1697 4 4 12 82.65 1.38 1.1675 8 0 12 83.24 1.47 1.1607 -2 4 14 86.58 1.19 1.1243 10 2 0 88.54 2.06 1.1044 -10 2 4 88.55 1.88 1.1043 -8 4 4 88.60 1.75 1.1038 -2 6 4 88.65 1.76 1.1033 2 6 4 88.77 1.74 1.1022 8 4 4 88.81 2.25 1.1017 10 2 4 88.97 10.90 1.1002 -6 2 16 89.28 11.17 1.0972 0 4 16 89.62 12.51 1.0938 6 2 16 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.